2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one

C9H16ClNO2 — CID 127001228

IUPAC2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one
SMILESCC(Cl)C(=O)N1CCCOCC1C
InChIInChI=1S/C9H16ClNO2/c1-7-6-13-5-3-4-11(7)9(12)8(2)10/h7-8H,3-6H2,1-2H3
InChIKeyPWOFGMNVZFMLIM-UHFFFAOYSA-N
MW205.68 g/mol
LogP1.25
Rot. Bonds1

About 2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one

2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one (PubChem CID 127001228) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is 2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one
PubChem CID127001228
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one
SMILESCC(Cl)C(=O)N1CCCOCC1C
InChIInChI=1S/C9H16ClNO2/c1-7-6-13-5-3-4-11(7)9(12)8(2)10/h7-8H,3-6H2,1-2H3
InChIKeyPWOFGMNVZFMLIM-UHFFFAOYSA-N
XLogP1.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 130847241
3-methyl-N-propan-2-yl-1,4-oxazepane-4-carboxamide
CID 130834986
propan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate
CID 130987232
(2R)-2-amino-3-methyl-1-[(3R)-3-methylmorpholin-4-yl]butan-1-one
CID 93111667
2-methoxy-1-(3-methylmorpholin-4-yl)propan-1-one
CID 115588328
1-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-2-chloropropan-1-one
CID 121204477
(2R)-2-amino-3,3-dimethyl-1-(3-methylmorpholin-4-yl)butan-1-one
CID 103928483
2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one
CID 62986954
(2S)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carboxylic acid
CID 10845919
2-amino-4-methyl-1-[(3R)-3-methylmorpholin-4-yl]pentan-1-one
CID 106774404
2-(3-methyl-1,4-oxazepan-4-yl)propanamide
CID 130943361
2-amino-1-[(3R)-3-methylmorpholin-4-yl]butan-1-one
CID 106774483

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one (CID 127001228) is 2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one is CC(Cl)C(=O)N1CCCOCC1C.
What is the InChIKey of 2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one?
The InChIKey is PWOFGMNVZFMLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-7-6-13-5-3-4-11(7)9(12)8(2)10/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one?
2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one has a molecular weight of 205.68 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one is sourced from PubChem (CID 127001228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).